2-[3-(2-chloro-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide

C14H14ClN5O3 — CID 110459173

IUPAC2-[3-(2-chloro-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide
SMILESNC(=O)Cn1nc(-c2cc([N+](=O)[O-])ccc2Cl)c2c1CCNC2
InChIInChI=1S/C14H14ClN5O3/c15-11-2-1-8(20(22)23)5-9(11)14-10-6-17-4-3-12(10)19(18-14)7-13(16)21/h1-2,5,17H,3-4,6-7H2,(H2,16,21)
InChIKeyXPOLDZKQJKNXHV-UHFFFAOYSA-N
MW335.75 g/mol
LogP1.24
Rot. Bonds4

About 2-[3-(2-chloro-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide

2-[3-(2-chloro-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide (PubChem CID 110459173) has the molecular formula C14H14ClN5O3 and a molecular weight of 335.75 g/mol. Its IUPAC name is 2-[3-(2-chloro-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-(2-chloro-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide
PubChem CID110459173
Molecular FormulaC14H14ClN5O3
Molecular Weight335.75 g/mol
Exact Mass335.08
IUPAC Name2-[3-(2-chloro-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide
SMILESNC(=O)Cn1nc(-c2cc([N+](=O)[O-])ccc2Cl)c2c1CCNC2
InChIInChI=1S/C14H14ClN5O3/c15-11-2-1-8(20(22)23)5-9(11)14-10-6-17-4-3-12(10)19(18-14)7-13(16)21/h1-2,5,17H,3-4,6-7H2,(H2,16,21)
InChIKeyXPOLDZKQJKNXHV-UHFFFAOYSA-N
XLogP1.24
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide
CID 82588418
N,N-dimethyl-3-[3-(3-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-1-amine
CID 82588229
1-(2-methyl-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 82587224
3-(4-chlorophenyl)-1-[(3-nitrophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
CID 59752648
1,3,5-trichloro-2-(2-chloro-5-nitrophenyl)benzene
CID 134630362
3-[3-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid
CID 82588266
4-(2-chloro-5-nitrophenyl)-1-methylpyrazol-3-amine
CID 157037280
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4541174
ethyl 4-(2-chloro-5-nitrophenyl)benzoate
CID 59822393
N,N-bis(2-amino-2-oxoethyl)-2-chloro-5-nitrobenzamide
CID 62923761
2,3-bis(2-chloro-4-nitrophenyl)benzene-1,4-dicarboxamide
CID 175916041
1-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butan-2-one
CID 58150484

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide?
The IUPAC name of 2-[3-(2-chloro-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide (CID 110459173) is 2-[3-(2-chloro-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide.
What is the SMILES notation for 2-[3-(2-chloro-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide?
The canonical SMILES for 2-[3-(2-chloro-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide is NC(=O)Cn1nc(-c2cc([N+](=O)[O-])ccc2Cl)c2c1CCNC2.
What is the InChIKey of 2-[3-(2-chloro-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide?
The InChIKey is XPOLDZKQJKNXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O3/c15-11-2-1-8(20(22)23)5-9(11)14-10-6-17-4-3-12(10)19(18-14)7-13(16)21/h1-2,5,17H,3-4,6-7H2,(H2,16,21).
What are the key properties of 2-[3-(2-chloro-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide?
2-[3-(2-chloro-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide has a molecular weight of 335.75 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide is sourced from PubChem (CID 110459173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).